GENERAL INFO

Title: 000252924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -663.390695100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 -0.5530 -0.1120 0.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4886 -95.5859 -78.6660 -21.9920 1.3969 -0.7161

JOB |

Energies

Energy Value Units
SCF Done: -663.390725236 Eh
Zero-point correction 0.193935 Eh
Thermal correction to Energy 0.207806 Eh
Thermal correction to Enthalpy 0.208751 Eh
Thermal correction to Gibbs Free Energy 0.150692 Eh
Sum of electronic and zero-point Energies -663.196790 Eh
Sum of electronic and thermal Energies -663.182919 Eh
Sum of electronic and thermal Enthalpies -663.181975 Eh
Sum of electronic and thermal Free Energies -663.240033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6488 0.6351 -0.1042 0.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3532 -100.6880 -78.6880 -20.1751 -1.5701 0.3243

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